[4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate

C28H35FO4 — CID 91279850

IUPAC[4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
SMILESCCCCCCc1ccc(-c2ccc(OC(=O)[C@]3(C)C[C@H](CCCC)C(=O)O3)cc2)cc1F
InChIInChI=1S/C28H35FO4/c1-4-6-8-9-11-21-12-13-22(18-25(21)29)20-14-16-24(17-15-20)32-27(31)28(3)19-23(10-7-5-2)26(30)33-28/h12-18,23H,4-11,19H2,1-3H3/t23-,28-/m0/s1
InChIKeyGDKOMOMAOZEXOQ-FIPFOOKPSA-N
MW454.58 g/mol
LogP7.03
Rot. Bonds11

About [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate

[4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate (PubChem CID 91279850) has the molecular formula C28H35FO4 and a molecular weight of 454.58 g/mol. Its IUPAC name is [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Name[4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
PubChem CID91279850
Molecular FormulaC28H35FO4
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name[4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
SMILESCCCCCCc1ccc(-c2ccc(OC(=O)[C@]3(C)C[C@H](CCCC)C(=O)O3)cc2)cc1F
InChIInChI=1S/C28H35FO4/c1-4-6-8-9-11-21-12-13-22(18-25(21)29)20-14-16-24(17-15-20)32-27(31)28(3)19-23(10-7-5-2)26(30)33-28/h12-18,23H,4-11,19H2,1-3H3/t23-,28-/m0/s1
InChIKeyGDKOMOMAOZEXOQ-FIPFOOKPSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate?
The IUPAC name of [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate (CID 91279850) is [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate is CCCCCCc1ccc(-c2ccc(OC(=O)[C@]3(C)C[C@H](CCCC)C(=O)O3)cc2)cc1F.
What is the InChIKey of [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate?
The InChIKey is GDKOMOMAOZEXOQ-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H35FO4/c1-4-6-8-9-11-21-12-13-22(18-25(21)29)20-14-16-24(17-15-20)32-27(31)28(3)19-23(10-7-5-2)26(30)33-28/h12-18,23H,4-11,19H2,1-3H3/t23-,28-/m0/s1.
What are the key properties of [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate?
[4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 7.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 91279850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).